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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.470707
Energy at 298.15K 
HF Energy-94.066528
Nuclear repulsion energy32.810546
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3456 3296        
2 A' 3155 3009        
3 A' 3053 2911        
4 A' 1671 1593        
5 A' 1481 1412        
6 A' 1377 1313        
7 A' 1069 1019        
8 A" 1153 1100        
9 A" 1073 1023        

Unscaled Zero Point Vibrational Energy (zpe) 8742.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8337.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-311+G(3df,2p)
ABC
6.57190 1.15327 0.98110

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.688 0.000
H3 -0.845 1.208 0.000
H4 1.012 1.111 0.000
H5 -0.903 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27731.09311.08871.8908
N21.27732.09902.03721.0222
H31.09312.09901.85952.2481
H41.08872.03721.85952.8801
H51.89081.02222.24812.8801

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.134 N2 C1 H3 124.441
N2 C1 H4 118.643 H3 C1 H4 116.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability